5-(naphthalen-2-yl)-1,2,4-triazin-3-amine

• ChemBase ID: 267703
• Molecular Formular: C13H10N4
• Molecular Mass: 222.2453
• Monoisotopic Mass: 222.09054634
• SMILES: n1c(nncc1c1cc2c(cc1)cccc2)N
• Canonical SMILES: Nc1nncc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H10N4/c14-13-16-12(8-15-17-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H2,14,16,17)
• InChIKey: SIJNFZWBLZMXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• Synonyms: 5-(naphthalen-2-yl)-1,2,4-triazin-3-amine

Database IDs

• MDL Number: MFCD11101844
• PubChem SID: 164323613
• PubChem CID: 43134508

CALCULATED PROPERTIES

• Acid pKa: 14.39722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9421759
• LogD (pH = 7.4): 1.9423754
• Log P: 1.942378
• Molar Refractivity: 68.4464 cm^3
• Polarizability: 27.35873 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.414

Product Information

• Purity: 95%